6-{1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 425747
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C19H19N5O2/c25-18-8-17(20-12-21-18)15-5-2-6-24(11-15)19(26)14-4-1-3-13(7-14)16-9-22-23-10-16/h1,3-4,7-10,12,15H,2,5-6,11H2,(H,22,23)(H,20,21,25)
• InChIKey: OARBLQMPBDSSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.720776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1469235
• LogD (pH = 7.4): 2.1469877
• Log P: 2.1470091
• 摩尔折射率: 98.9458 cm^3
• 极化性: 37.802643 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.81
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3